Theoretical Screening of Mxenes for Catalysis Using Density Functional Theory

MXenes (M = Transition Metal, X = C or N) are a promising family of materials that have been recently manufactured from MAX phases. MXenes have already been shown as promising candidates for use in lithium ion batteries, supercapacitors, and fuel cells (1). MXenes consist of M_(x)X_(x-1), two-dimensional sheets weakly bound by van der Waals forces. However, due to the selective removal of the A ion to manufacture MXenes, they are highly reactive, with a wide variety of possible functional groups. We discuss the functionalization dependence of MXenes with respect to temperature, applied potential, and pH. We use computational screening of MXenes to predict their performance for different electrochemical reactions. This work is performed in close collaboration with several experimental groups and a comparison to their findings will be discussed.

(1) M. Naguib, V.D. Mochalin, M.W. Barsoum and Y. Gogotsi, Adv. Mater. 26, 992 (2014).